Crystallography Open Database

Information card for entry 4326077

Preview

Coordinates	4326077.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	slm_064
Formula	C84 H17 B2 F51 Fe4 O12 S4
Calculated formula	C84 H17 B2 F51 Fe4 O12 S4
Title of publication	An Oxidized Active Site Model for the FeFe Hydrogenase: Reduction with Hydrogen Gas
Authors of publication	Steven L. Matthews; D. Michael Heinekey
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	7925 - 7927
a	9.0235 ± 0.0004 Å
b	13.5721 ± 0.0006 Å
c	18.2507 ± 0.0009 Å
α	99.901 ± 0.003°
β	102.99 ± 0.003°
γ	97.502 ± 0.003°
Cell volume	2111.89 ± 0.17 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179363 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/60.	4326077.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326077.cif
47118	2012-03-22	../uploads/cif-deposit/cod/cif Adding structures of 4326077 via cif-deposit CGI script.	4326077.cif